GENERAL INFO

Title: frq_sc_0_1_2219918_out
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5023
Program: ADF 2019
Author: Swart, Marcel
Formula: C14H32N4
Calculation type: Single point (Solvation)
Method(s): DFT ( 4. 2. 1 )
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge: 0
Multiplicity: 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 2.76000 Å
Dielectric Constant (EPSL) 37.50000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-10
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -193.4018 eV
Kinetic Energy 263.9345 eV
Coulomb (Steric+OrbInt) Energy -91.3567 eV
XC Energy -243.9879 eV
Solvation 0.0374 eV
Dispersion Energy -3.0983 eV
Total Bonding Energy -267.8728 eV

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
1.81060775 -0.75713498 -0.14500874 -3.89677020 1.34540605 2.08616244

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 12.298872 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 42.523 33.260 67.432 143.215
Internal Energy (kcal.mol-1): 0.889 0.889 294.488 296.266
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 74.298 80.260
G (kJ.mol-1 // kcal.mol-1) -24782.4 // -5923.1

Timing

Factor
Cpu 10375.34
System 138.76
Elapsed 10590.00


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